3,4,5,5-tetrafluoro-3,4-dimethyl-1-propylpyrrolidin-2-one

C9H13F4NO — CID 87570897

IUPAC3,4,5,5-tetrafluoro-3,4-dimethyl-1-propylpyrrolidin-2-one
SMILESCCCN1C(=O)C(C)(F)C(C)(F)C1(F)F
InChIInChI=1S/C9H13F4NO/c1-4-5-14-6(15)7(2,10)8(3,11)9(14,12)13/h4-5H2,1-3H3
InChIKeyHBJNMFJGLMMOLL-UHFFFAOYSA-N
MW227.20 g/mol
LogP2.29
Rot. Bonds2

About 3,4,5,5-tetrafluoro-3,4-dimethyl-1-propylpyrrolidin-2-one

3,4,5,5-tetrafluoro-3,4-dimethyl-1-propylpyrrolidin-2-one (PubChem CID 87570897) has the molecular formula C9H13F4NO and a molecular weight of 227.20 g/mol. Its IUPAC name is 3,4,5,5-tetrafluoro-3,4-dimethyl-1-propylpyrrolidin-2-one.

Molecular Properties

Compound Name3,4,5,5-tetrafluoro-3,4-dimethyl-1-propylpyrrolidin-2-one
PubChem CID87570897
Molecular FormulaC9H13F4NO
Molecular Weight227.20 g/mol
Exact Mass227.09
IUPAC Name3,4,5,5-tetrafluoro-3,4-dimethyl-1-propylpyrrolidin-2-one
SMILESCCCN1C(=O)C(C)(F)C(C)(F)C1(F)F
InChIInChI=1S/C9H13F4NO/c1-4-5-14-6(15)7(2,10)8(3,11)9(14,12)13/h4-5H2,1-3H3
InChIKeyHBJNMFJGLMMOLL-UHFFFAOYSA-N
XLogP2.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.20
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3,4,4,4-Heptafluoro-1-pyrrolidin-1-ylbutan-1-one
CID 326528
3,3-Difluoro-1-methylpyrrolidin-2-one
CID 45087645
3,3,3-Trifluoro-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one
CID 146165161
(2S)-1-(3,3-dimethylpyrrolidin-1-yl)-4,4-difluoro-2-methylbutan-1-one
CID 129348696
N,N-diethyl-3,3,4,4,4-pentafluoro-2-methylbutanamide
CID 23236512
3,4-Difluoro-1,3,4-trimethylpyrrolidine-2,5-dione
CID 20593694
1,3,4-Trimethyl-3,4-bis(trifluoromethyl)pyrrolidine-2,5-dione
CID 21049780
1-(2,2,2-Trifluoroethyl)pyrrolidinone
CID 21076220
1-Docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one
CID 22085373
1-(1,1,2,2,2-Pentafluoroethyl)pyrrolidin-2-one
CID 22572617
3-Fluoro-1-isobutylpyrrolidin-2-one
CID 45088612
1-Butyl-3-fluoropyrrolidin-2-one
CID 45088613

Frequently Asked Questions

What is the IUPAC name of 3,4,5,5-tetrafluoro-3,4-dimethyl-1-propylpyrrolidin-2-one?
The IUPAC name of 3,4,5,5-tetrafluoro-3,4-dimethyl-1-propylpyrrolidin-2-one (CID 87570897) is 3,4,5,5-tetrafluoro-3,4-dimethyl-1-propylpyrrolidin-2-one.
What is the SMILES notation for 3,4,5,5-tetrafluoro-3,4-dimethyl-1-propylpyrrolidin-2-one?
The canonical SMILES for 3,4,5,5-tetrafluoro-3,4-dimethyl-1-propylpyrrolidin-2-one is CCCN1C(=O)C(C)(F)C(C)(F)C1(F)F.
What is the InChIKey of 3,4,5,5-tetrafluoro-3,4-dimethyl-1-propylpyrrolidin-2-one?
The InChIKey is HBJNMFJGLMMOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F4NO/c1-4-5-14-6(15)7(2,10)8(3,11)9(14,12)13/h4-5H2,1-3H3.
What are the key properties of 3,4,5,5-tetrafluoro-3,4-dimethyl-1-propylpyrrolidin-2-one?
3,4,5,5-tetrafluoro-3,4-dimethyl-1-propylpyrrolidin-2-one has a molecular weight of 227.20 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,5-tetrafluoro-3,4-dimethyl-1-propylpyrrolidin-2-one is sourced from PubChem (CID 87570897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).